tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate

C14H24N2O4 — CID 142233418

IUPACtert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCC/C(=C\[C@H]1CN(C(=O)OC(C)(C)C)CC1C)[N+](=O)[O-]
InChIInChI=1S/C14H24N2O4/c1-6-12(16(18)19)7-11-9-15(8-10(11)2)13(17)20-14(3,4)5/h7,10-11H,6,8-9H2,1-5H3/b12-7+/t10?,11-/m0/s1
InChIKeyXGALXDNLTSMSNY-GNMRCVCQSA-N
MW284.36 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 142233418) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID142233418
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCC/C(=C\[C@H]1CN(C(=O)OC(C)(C)C)CC1C)[N+](=O)[O-]
InChIInChI=1S/C14H24N2O4/c1-6-12(16(18)19)7-11-9-15(8-10(11)2)13(17)20-14(3,4)5/h7,10-11H,6,8-9H2,1-5H3/b12-7+/t10?,11-/m0/s1
InChIKeyXGALXDNLTSMSNY-GNMRCVCQSA-N
XLogP3.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[(1S,2R,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453833
tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453831
tert-butyl (2S)-2-ethyl-6-methylmorpholine-4-carboxylate
CID 135742569
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate (CID 142233418) is tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate is CC/C(=C\[C@H]1CN(C(=O)OC(C)(C)C)CC1C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is XGALXDNLTSMSNY-GNMRCVCQSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-6-12(16(18)19)7-11-9-15(8-10(11)2)13(17)20-14(3,4)5/h7,10-11H,6,8-9H2,1-5H3/b12-7+/t10?,11-/m0/s1.
What are the key properties of tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-methyl-4-[(E)-2-nitrobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).